Browse
Submit Data
Databases
API
Help

Dataset Information

12 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

4-Methyl-N-(2-phenyl-eth-yl)-2-propyl-1H-benzimidazole-6-carboxamide.

ABSTRACT: There are two independent mol-ecules in the asymmetric unit of the title compound, C(20)H(23)N(3)O, in which the dihedral angles between the phenyl ring of the phenyl-ethyl-amino group and the benzimidazole system are 73.98?(15) and 15.93?(16)°. The crystal packing features N-H?O and N-H?N hydrogen bonds.

SUBMITTER: Wang JL

PROVIDER: S-EPMC3470186 | biostudies-literature | 2012 Oct

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

4-Methyl-N-(2-phenyl-eth-yl)-2-propyl-1H-benzimidazole-6-carboxamide.

Wang Jin-Liang JL Yu Wei-Fa WF

Acta crystallographica. Section E, Structure reports online 20120901 Pt 10

There are two independent mol-ecules in the asymmetric unit of the title compound, C(20)H(23)N(3)O, in which the dihedral angles between the phenyl ring of the phenyl-ethyl-amino group and the benzimidazole system are 73.98 (15) and 15.93 (16)°. The crystal packing features N-H⋯O and N-H⋯N hydrogen bonds. ...[more]

PMID: 23125630

Similar Datasets

Ethyl 1-(2-hy-droxy-eth-yl)-2-propyl-1H-benzimidazole-5-carboxyl-ate.

Project description:In the title compound, C(15)H(20)N(2)O(3), the benzimidazole ring is essentially planar, with a maximum deviation from the mean plane of 0.012?(1)?Å. The crystal structure is stabilized by inter-molecular O-H?N hydrogen bonds, forming centrosymmetric dimers, which are connected in the [100] direction through weak C-H?O contacts.

| S-EPMC3201285 | biostudies-literature

1-{2-Phenyl-2-[4-(trifluoro-meth-yl)-benzyl-oxy]eth-yl}-1H-benzimidazole.

Project description:The asymmetric unit of the crystal structure of the title compound, C(23)H(19)F(3)N(2)O, contains two independent mol-ecules. In the two mol-ecules the planar benzimidazole ring systems are oriented with respect to the phen-yl/trifluoro-methyl-benzene rings at dihedral angles of 9.62?(6)/78.63?(7) and 2.53?(8)/83.83?(9)°. In the crystal structure, inter-molecular C-H?N hydrogen bonds link the mol-ecules into R(2) (2)(6) dimers. The mol-ecules are elongated along [001] and stacked along the b axis.

| S-EPMC2962243 | biostudies-literature

2-{[3-Methyl-4-(2,2,2-trifluoro-eth-oxy)pyridin-2-yl]methyl-sulfan-yl}-1H-benzimidazole monohydrate.

Project description:The asymmetric unit of the title compound, C(16)H(14)F(3)N(3)OS·H(2)O, contains two independent mol-ecules (A and B) and two water mol-ecules, one of which is disordered over two positions in a 0.790?(8):0.210?(8) ratio. The mol-ecular conformations are close, the benzimidazole mean plane and pyridine ring forming dihedral angles of 1.8?(3) and 0.1?(2)° in mol-ecules A and B, respectively. The water mol-ecules are involved in formation of two independent hydrogen-bonded chains via N-H?O and O-H?N hydrogen bonds. Chains propagating along the a axis are formed by mol-ecule A and one independent water mol-ecule, while chains propagating along the b axis are formed by mol-ecule B and the other independent water mol-ecule. The crystal packing exhibits ?-? inter-actions, as indicated by short distances of 3.607?(3) and 3.701?(3)?Å between the centroids of the imidazole and pyridine rings of neighbouring mol-ecules.

| S-EPMC3051707 | biostudies-literature

Ethyl 1-(2-hy-droxy-eth-yl)-2-phenyl-1H-benzimidazole-5-carboxyl-ate.

Project description:There are two mol-ecules in the asymmetric unit of the title compound, C(18)H(18)N(2)O(3). In each one, the benzimidazole ring system is essentially planar, with maximum deviations of 0.027?(1) and 0.032?(1)Å, and makes dihedral angles of 38.64?(6) and 41.48?(6)°, respectively, with the attached benzene rings. An intra-molecular C-H?O hydrogen bond is observed in each mol-ecule. The two independent mol-ecules are connected into a dimer by two inter-molecular O-H?N hydrogen bonds. In the crystal, mol-ecules form a two-dimensional layers parallel to (012) via weak inter-molecular C-H?O hydrogen bonds. In addition, weak ?-? stacking inter-actions are observed with centroid-centroid distances of 3.5244?(12) and 3.6189?(12)?Å.

| S-EPMC3006730 | biostudies-literature

4-Methyl-2-n-propyl-1H-benzimidazole-6-carboxylic acid.

Project description:In the title compound, C(12)H(14)N(2)O(2), the benzene ring and imidazole ring are almost coplanar, making a dihedral angle of 2.47?(14)°. Inter-molecular O-H?N, N-H?O and C-H?O hydrogen bonds stabilize the crystal structure.

| S-EPMC2968158 | biostudies-literature

2-{[3-Methyl-4-(2,2,2-trifluoro-eth-oxy)pyridin-2-yl]methyl-sulfan-yl}-1H-benzimidazole monohydrate: a monoclinic polymorph.

Project description:The title compound, C(16)H(14)F(3)N(3)OS·H(2)O, which had been previously characterized in the space group P-1 [Ren et al. (2011 ?). Acta Cryst. E67, o270], has now been crystallized from 1-propanol in the monoclinic form in the space group P2(1)/c. While the triclinic form is a Z' = 2 crystal, the new monoclinic polymorph includes one main mol-ecule and one water lattice mol-ecule in the asymmetric unit. In the crystal, the water mol-ecule is sandwiched between neighboring main mol-ecules and behaves as both donor and acceptor in O-H?N and N-H?O hydrogen bonds with the imidazole N atoms. This pattern of chains parallel to [100] further inter-acts via O-H?N(pyridine) contacts.

| S-EPMC3393285 | biostudies-literature

Crystal structure of 1-methyl-3-[2,2,2-tri-fluoro-1-(1-methyl-1H-indol-3-yl)-1-phenyl-eth-yl]-1H-indole.

Project description:The title compound, C26H21F3N2, was prepared by the palladium-catalysed reaction of (2,2,2-tri-fluoro-eth-yl)benzene with 1-methyl-1H-indole. The dihedral angle between the planes of the indole-ring systems is 52.13?(6)° and the N-methyl groups point away from each other. Three short intra-molecular C-H?F contacts are observed.

| S-EPMC4257249 | biostudies-literature

1-(4-Methyl-phenyl-sulfon-yl)-2-{[3-methyl-4-(2,2,2-tri-fluoro-eth-oxy)pyridin-2-yl]methyl-sulfan-yl}-1H-1,3-benzimidazole.

Project description:In the title compound, C23H20F3N3O3S2, the benzo-imidazole unit makes dihedral angles of 5.02?(1) and 76.42?(1)°, respectively, with the pyridine and methyl-benzene rings; the dihedral angle between the pyridine and methyl-benzene rings is 72.19?(1)°. In the crystal, mol-ecules are connected by weak C-H?F, C-H?O and C-H?N hydrogen bonds. Weak C-H?? inter-actions and ?-? stacking [centroid-centroid distance = 3.6485?(14)?Å] are also observed. The overall packing shows a three-dimensional architecture. The crystal structure contains a void of 51?Å(3), but no solvent mol-ecule (hexane or ethyl acetate) is located within it.

| S-EPMC3885087 | biostudies-other

Ethyl 2-[4-(di-methyl-amino)-phen-yl]-1-phenyl-1H-benzimidazole-5-carboxyl-ate.

Project description:In the title compound, C24H23N3O2, the benzimidazole ring system makes dihedral angles of 7.28?(5) and 67.17?(5)°, respectively, with the planes of the benzene and phenyl rings, which in turn make a dihedral angle of 69.77?(6)°. In the crystal, mol-ecules are connected by C-H?N and C-H?O inter-actions, forming a layer parallel to the bc plane. A ?-? inter-action, with a centroid-centroid distance of 3.656?(1)?Å, is observed in the layer.

| S-EPMC3685043 | biostudies-literature

(4Z)-4-[(Cyclo-propyl-amino)(phen-yl)methyl-ene]-3-methyl-1-phenyl-1H-pyrazol-5(4H)-one.

Project description:In the title compound, C(20)H(19)N(3)O, the dihedral angles formed by the pyrazolone ring with the two phenyl rings are 64.27?(6) and 17.00?(6)°. The mol-ecular structure is stabilized by intra-molecular N-H?O and C-H?O hydrogen bonds. In the crystal, the mol-ecules are linked into chains along the b axis by inter-molecular C-H?O hydrogen bonds.

| S-EPMC2979282 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data